Dienestrol diacetate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Dienestrol diacetate
DrugBank Accession Number
DB14668
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 350.414
Monoisotopic: 350.151809188
Chemical Formula
C22H22O4
Synonyms
  • Dienestrol acetate
  • Lipamone

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Stilbenes
Sub Class
Not Available
Direct Parent
Stilbenes
Alternative Parents
Phenol esters / Styrenes / Phenoxy compounds / Dicarboxylic acids and derivatives / Carboxylic acid esters / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
D20D148WPQ
CAS number
24705-61-1
InChI Key
YWLLGDVBTLPARJ-OXAZHYLESA-N
InChI
InChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3/b21-5+,22-6+
IUPAC Name
4-[(2E,4E)-4-[4-(acetyloxy)phenyl]hexa-2,4-dien-3-yl]phenyl acetate
SMILES
C\C=C(\C(=C\C)\C1=CC=C(OC(C)=O)C=C1)/C1=CC=C(OC(C)=O)C=C1

References

General References
Not Available
ChemSpider
4707742
ChEMBL
CHEMBL3188355
ZINC
ZINC000000608322
Wikipedia
Dienestrol_diacetate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000534 mg/mLALOGPS
logP5.9ALOGPS
logP4.65Chemaxon
logS-5.8ALOGPS
pKa (Strongest Basic)-6.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area52.6 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity102.66 m3·mol-1Chemaxon
Polarizability39.01 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fmi-0729000000-d054fd80796632dcd912
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05i0-2059000000-3d9b1c65d882f30d93bd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0391000000-83758a71c3e90a0a50a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9077000000-c4df94e6b001e8fc2aac
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06r6-4091000000-2c1d8e73b140e77a02f3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f92-0290000000-242813af2b71829acb7d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-208.618501
predicted
DarkChem Lite v0.1.0
[M-H]-190.04376
predicted
DeepCCS 1.0 (2019)
[M+H]+210.470901
predicted
DarkChem Lite v0.1.0
[M+H]+192.43932
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.35185
predicted
DeepCCS 1.0 (2019)

Drug created at September 03, 2018 16:37 / Updated at June 12, 2020 16:53